6RB6
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-053
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-08-03 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.92819 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 147.516, 115.070, 63.780 |
Unit cell angles | 90.00, 109.39, 90.00 |
Refinement procedure
Resolution | 69.570 - 1.900 |
R-factor | 0.16703 |
Rwork | 0.165 |
R-free | 0.19720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4i15 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.713 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 69.570 | 1.940 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.091 | 0.626 |
Rmeas | 0.110 | 0.748 |
Rpim | 0.061 | 0.405 |
Number of reflections | 78709 | 4518 |
<I/σ(I)> | 7.2 | 2 |
Completeness [%] | 99.7 | 99.9 |
Redundancy | 3.1 | 3.3 |
CC(1/2) | 0.995 | 0.475 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 20% PEG 3350, 0.4 M sodium formate, 0.3 M guanidine, 0.1 M MES pH 6.5 |